C6H6/Au(111): Interface dipoles, band alignment, charging energy, and van der Waals interaction
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C6H6/Au(111): Interface dipoles, band alignment, charging energy, and van der Waals interaction
Title:
C6H6/Au(111): Interface dipoles, band alignment, charging energy, and van der Waals interaction
Author:
Abad, Enrique; Dappe, Yannick J.; Martínez, José Ignacio; Flores, Fernando; Ortega, José
Entity:
UAM. Departamento de Física Teórica de la Materia Condensada
UAM Author:
Dappe , Yannick
; Flores Sintas, Fernando
; Flores Sintas, Fernando
Publisher:
American Institute of Physics
Date:
2011-01-28
Citation:
Journal of Chemical Physics 134.4 (2011): 044701
ISSN:
0021-9606 (print); 1089-7690 (online)
DOI:
10.1063/1.3521271
Funded by:
This work is supported by Spanish MICIIN under Contracts No. MAT2007-60966 and No. FIS2010-16046, the CAM under Contract No. S2009/MAT-1467, and the European Project MINOTOR (Grant No. FP7-NMP-228424). E.A. gratefully acknowledges financial support by the Consejería de Educación of the CAM and the FSE. J.I.M. acknowledges funding from Spanish MICINN through Juan de la Cierva Program.
Project:
info:eu-repo/grantAgreement/EC/FP7/228424; Comunidad de Madrid. S2009/MAT-1467/NANOOBJETOS
Editor's Version:
http://dx.doi.org/10.1063/1.3521271
Subjects:
Gold; Band gap; Monolayers; Charge transfer; Density functional theory; Física
Note:
The following article appeared in Journal of Chemical Physics 134.4 (2011): 044701 and may be found at http://scitation.aip.org/content/aip/journal/jcp/134/4/10.1063/1.3521271.
Rights:
© 2011 American Institute of Physics.
Abstract:
We analyze the benzene/Au(111) interface taking into account chargingenergy effects to properly describe the electronic structure of the interface and van der Waals interactions to obtain the adsorption energy and geometry. We also analyze the interface dipoles and discuss the barrier formation as a function of the metal work-function. We interpret our DFT calculations within the induced density of interface states (IDIS) model. Our results compare well with experimental and other theoretical results, showing that the dipole formation of these interfaces is due to the charge transfer between the metal and benzene, as described in the IDIS model.
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™ Scholar:
Abad, Enrique
-
Dappe, Yannick J.
-
Martínez, José Ignacio
-
Flores, Fernando
-
Ortega, José
This item appears in the following Collection(s)
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OpenAIRE: Open Access Infrastructure for Research in Europe [1024]
(Resultados de investigación financiados por el 7PM y H2020 de la UE) -
CFA - Artículos [109]